N,N-diethyl-3-methyl-4-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 384895
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(Nc1c(cc(C(=O)N(CC)CC)cc1)C)N(CC1OCCCC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)NC(=O)N(CC1CCCCO1)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-5-23(6-2)19(24)16-10-11-18(15(3)13-16)21-20(25)22(4)14-17-9-7-8-12-26-17/h10-11,13,17H,5-9,12,14H2,1-4H3,(H,21,25)
• InChIKey: QUKASBIEKCJCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-methyl-4-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N,N-diethyl-3-methyl-4-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzamide
• 别名: N,N-diethyl-3-methyl-4-({[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.954345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.71295
• LogD (pH = 7.4): 2.712949
• Log P: 2.7129502
• 摩尔折射率: 105.657 cm^3
• 极化性: 39.324795 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6